return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH3OCH2 (methoxymethyl radical)

using model chemistry: MP2/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 2A
Energy calculated at MP2/cc-pVTZ
 hartrees
Energy at 0K-154.061884
Energy at 298.15K-154.066893
HF Energy-153.499048
Nuclear repulsion energy77.642779
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3327 3159 9.75      
2 A 3201 3040 15.16      
3 A 3167 3007 21.43      
4 A 3139 2980 36.02      
5 A 3058 2904 45.63      
6 A 1528 1450 16.28      
7 A 1520 1443 3.70      
8 A 1511 1435 6.61      
9 A 1475 1401 1.63      
10 A 1306 1240 166.98      
11 A 1270 1205 23.38      
12 A 1189 1129 2.31      
13 A 1154 1096 5.54      
14 A 990 940 30.54      
15 A 644 612 40.81      
16 A 438 416 3.42      
17 A 310 295 6.94      
18 A 175 166 1.63      

Unscaled Zero Point Vibrational Energy (zpe) 14700.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 13958.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pVTZ
ABC
1.55103 0.36353 0.31340

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.092 -0.554 -0.040
C2 -1.126 0.172 0.014
C3 1.188 0.233 0.071
H4 -1.928 -0.543 -0.131
H5 -1.241 0.662 0.981
H6 -1.160 0.923 -0.777
H7 2.116 -0.303 -0.028
H8 1.103 1.266 -0.237

Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8
O11.41871.35362.02262.07292.07232.03922.0917
C21.41872.31511.08451.09001.09143.27622.4956
C31.35362.31513.21772.62912.59061.07581.0818
H42.02261.08453.21771.77711.77654.05263.5320
H52.07291.09002.62911.77711.77913.63552.7099
H62.07231.09142.59061.77651.77913.57742.3525
H72.03923.27621.07584.05263.63553.57741.8791
H82.09172.49561.08183.53202.70992.35251.8791

picture of methoxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H4 107.046 O1 C2 H5 110.761
O1 C2 H6 110.620 O1 C3 H7 113.659
O1 C3 H8 117.949 C2 O1 C3 113.225
H4 C2 H5 109.625 H4 C2 H6 109.461
H5 C2 H6 109.293 H7 C3 H8 121.133
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability